2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol

C12H19BrN4O2 — CID 113253598

IUPAC2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCOc1nc(N2CCCN(CCO)CC2)ncc1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-11-10(13)9-14-12(15-11)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3
InChIKeyCEDHURXMKARCNW-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.75
Rot. Bonds4

About 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol

2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 113253598) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID113253598
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCOc1nc(N2CCCN(CCO)CC2)ncc1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-11-10(13)9-14-12(15-11)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3
InChIKeyCEDHURXMKARCNW-UHFFFAOYSA-N
XLogP0.75
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 106997344
2-[4-(5-propan-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 155198588
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
2-[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 146132286
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol (CID 113253598) is 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol is COc1nc(N2CCCN(CCO)CC2)ncc1Br.
What is the InChIKey of 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is CEDHURXMKARCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-19-11-10(13)9-14-12(15-11)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3.
What are the key properties of 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol?
2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 331.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 113253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).